(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide

C18H26N6O4S — CID 167018824

IUPAC(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide
SMILESCN[C@@H](N)C(=O)NCC1COC2(S)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C18H26N6O4S/c1-20-14(19)16(26)21-9-11-10-28-18(29)8-7-13(24(18)17(11)27)15(25)23-22-12-5-3-2-4-6-12/h2-6,11,13-14,20,22,29H,7-10,19H2,1H3,(H,21,26)(H,23,25)/t11?,13-,14+,18?/m0/s1
InChIKeyWOFARXDWBGJRBM-OSGDMYBRSA-N
MW422.51 g/mol
LogP-1.03
Rot. Bonds7

About (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide

(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide (PubChem CID 167018824) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide
PubChem CID167018824
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide
SMILESCN[C@@H](N)C(=O)NCC1COC2(S)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C18H26N6O4S/c1-20-14(19)16(26)21-9-11-10-28-18(29)8-7-13(24(18)17(11)27)15(25)23-22-12-5-3-2-4-6-12/h2-6,11,13-14,20,22,29H,7-10,19H2,1H3,(H,21,26)(H,23,25)/t11?,13-,14+,18?/m0/s1
InChIKeyWOFARXDWBGJRBM-OSGDMYBRSA-N
XLogP-1.03
TPSA137.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide?
The IUPAC name of (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide (CID 167018824) is (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide.
What is the SMILES notation for (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide?
The canonical SMILES for (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide is CN[C@@H](N)C(=O)NCC1COC2(S)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.
What is the InChIKey of (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide?
The InChIKey is WOFARXDWBGJRBM-OSGDMYBRSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-20-14(19)16(26)21-9-11-10-28-18(29)8-7-13(24(18)17(11)27)15(25)23-22-12-5-3-2-4-6-12/h2-6,11,13-14,20,22,29H,7-10,19H2,1H3,(H,21,26)(H,23,25)/t11?,13-,14+,18?/m0/s1.
What are the key properties of (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide?
(2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide has a molecular weight of 422.51 g/mol, XLogP of -1.03, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(6S)-6-(anilinocarbamoyl)-4-oxo-8a-sulfanyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-3-yl]methyl]-2-(methylamino)acetamide is sourced from PubChem (CID 167018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).